MassBank Record: MSBNK-BAFG-CSL23111011581
ACCESSION: MSBNK-BAFG-CSL23111011581
RECORD_TITLE: 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H9-yl]-1-(2,4,5-trifluorophenyl)butan-2-one; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H9-yl]-1-(2,4,5-trifluorophenyl)butan-2-one
CH$COMPOUND_CLASS:
CH$FORMULA: C16H12F6N4O2
CH$EXACT_MASS: 406.0864
CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1
CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
CH$LINK: CAS
764667-65-4
CH$LINK: INCHIKEY
QAEDTLFWHIEVPK-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.691 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 405.0792
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0fxt-4900000000-40b81c5bb1ea29ab6a33
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
41.0042 0.8 83
41.0149 1.7 176
52.0198 3 312
64.007 0.6 62
68.9957 5.9 613
73.0085 1.2 124
81.0015 0.8 83
85.0082 2.4 249
96.0576 0.5 52
97.0094 1.8 187
102.9992 5.2 541
105.0146 2 208
108.0051 0.5 52
109.0083 1.7 176
117.0169 0.5 52
121.0152 3.5 364
123.006 2.7 280
125.0213 1.4 145
129.0156 0.6 62
130.9974 0.5 52
133.0028 2.5 260
136.0141 1 104
149.0213 9.6 999
150.9996 1.4 145
161.0095 3.1 322
171.0047 0.6 62
//
system version 2.2.8-SNAPSHOT